Information card for entry 1508395

Structure parameters

• Formula: C11 H10 N2 O3
• Calculated formula: C11 H10 N2 O3
• SMILES: Oc1n(nc(c1)C(=O)OC)c1ccccc1
• Title of publication: One-Pot Synthesis and Crystal Structure of Methyl 5-Hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
• Authors of publication: Saeed, Aamer; Arshad, Ifzan; Florke, Ulrich
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1248 - 1252
• a: 9.5408 ± 0.0016 Å
• b: 9.5827 ± 0.0016 Å
• c: 11.58 ± 0.002 Å
• α: 90°
• β: 105.838 ± 0.003°
• γ: 90°
• Cell volume: 1018.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No